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ENAMINE-ZINC05689100

 MMsINC code: MMs01633450
Type: Neutral
Formula: C18H21N3O4S2
SMILES:   S(CC(=O)Nc1ccc(cc1)C)c1ncc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C18H21N3O4S2/c1-14-2-4-15(5-3-14)20-17(22)13-26-18-7-6-16(12-19-18)27(23,24)21-8-10-25-11-9-21/h2-7,12H,8-11,13H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=78.2798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.515 g/mol  logS: -4.13479  SlogP: 2.14172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213971  Sterimol/B1: 3.06478  Sterimol/B2: 4.57937  Sterimol/B3: 4.69388
  Sterimol/B4: 4.92136  Sterimol/L: 21.5574 
 
 Surface and Volume Properties
  Accessible surface: 672.947  Positive charged surface: 434.327  Negative charged surface: 238.62  Volume: 359.75
  Hydrophobic surface: 517.792  Hydrophilic surface: 155.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.